# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:17:54 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K1Q  K1Q  3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide  ligand  66  36  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K1Q
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 K1Q  C6   C  CR16  0  -0.303    2.9241   2.4037   0.1107
 K1Q  C5   C  CR6   0   0.035    2.8935   1.0152  -0.0043
 K1Q  C8   C  C     0   0.288    4.1281   0.2188  -0.0728
 K1Q  C4   C  CR16  0  -0.302    1.6449   0.3944  -0.0248
 K1Q  N3   N  NH1   0  -0.643   -4.1947  -0.0470  -0.0863
 K1Q  C2   C  CR6   0   0.374    0.5228   2.5329   0.1893
 K1Q  N1   N  N     0  -0.248    4.0148  -1.0492   0.0156
 K1Q  C1   C  CH3   0  -0.444   -0.6606   4.5705   0.4221
 K1Q  C10  C  CH3   0  -0.655    4.1808  -3.2484   1.7740
 K1Q  C11  C  CH3   0  -0.651    4.0982  -3.9625  -0.6462
 K1Q  C12  C  C     0   0.597    6.3199  -1.4490  -0.5447
 K1Q  C13  C  CH1   0  -0.400    6.3239  -0.0412  -1.0984
 K1Q  C14  C  CH2   0  -0.466    7.7242   0.5201  -1.2893
 K1Q  C15  C  C1    0  -0.228    8.3125   1.0254  -0.0089
 K1Q  C16  C  C1    0  -0.221    7.6010   1.2514   1.0911
 K1Q  C17  C  CH2   0  -0.464    6.1207   1.0428   1.1816
 K1Q  C18  C  CH1   0  -0.388    5.4778   0.8572  -0.2018
 K1Q  C20  C  CSP   0  -0.135   -1.8515  -0.0928  -0.0150
 K1Q  C21  C  C     0   0.342   -3.1028  -0.8213  -0.0785
 K1Q  C22  C  CH2   0  -0.237   -5.5311  -0.5986  -0.1720
 K1Q  C23  C  CH2   0  -0.559   -6.5629   0.5241  -0.1556
 K1Q  C24  C  CR6   0  -0.075   -7.9561  -0.0160  -0.3074
 K1Q  C25  C  CR6   0   0.511   -8.6740  -0.5102   0.7719
 K1Q  C26  C  CR16  0  -0.399   -9.9479  -1.0320   0.6577
 K1Q  C27  C  CR16  0  -0.253  -10.5410  -1.0723  -0.5965
 K1Q  C28  C  CR16  0  -0.255   -9.8553  -0.5924  -1.7040
 K1Q  C29  C  CR16  0  -0.285   -8.5782  -0.0707  -1.5525
 K1Q  C3   C  CR6   0  -0.180    0.4700   1.1286   0.0644
 K1Q  C7   C  CR16  0  -0.376    1.7640   3.1572   0.2106
 K1Q  F1   F  F     0  -0.313   -8.1043  -0.4794   1.9909
 K1Q  N2   N  NT    0  -0.353    5.1305  -1.8284   0.0077
 K1Q  O1   O  O2    0  -0.446   -0.6493   3.1596   0.2773
 K1Q  O2   O  O     0  -0.467    7.2698  -2.2081  -0.6226
 K1Q  O3   O  O     0  -0.475   -3.1287  -2.0432  -0.1230
 K1Q  H1   H  HCR6  0   0.265    3.8656   2.9360   0.1317
 K1Q  H2   H  HCR6  0   0.271    1.5817  -0.6814  -0.1162
 K1Q  H3   H  HNH1  0   0.414   -4.0807   0.9543  -0.0624
 K1Q  H4   H  HCH3  0   0.238   -0.1416   4.8863   1.3298
 K1Q  H5   H  HCH3  0   0.238   -0.2112   5.0688  -0.4398
 K1Q  H6   H  HCH3  0   0.267   -1.7051   4.8606   0.4926
 K1Q  H7   H  HCH3  0   0.231    3.1655  -2.8580   1.7102
 K1Q  H8   H  HCH3  0   0.235    4.1236  -4.2794   2.1239
 K1Q  H9   H  HCH3  0   0.234    4.7270  -2.6708   2.5207
 K1Q  H10  H  HCH3  0   0.234    4.6441  -3.9914  -1.5897
 K1Q  H11  H  HCH3  0   0.233    3.9230  -4.9911  -0.3294
 K1Q  H12  H  HCH3  0   0.230    3.1289  -3.4948  -0.8231
 K1Q  H13  H  HCH1  0   0.307    5.8320  -0.1102  -2.0779
 K1Q  H14  H  HCH2  0   0.255    8.3769  -0.2350  -1.7297
 K1Q  H15  H  HCH2  0   0.258    7.6832   1.3340  -2.0199
 K1Q  H16  H  H     0   0.243    9.3802   1.2152   0.0002
 K1Q  H17  H  H     0   0.242    8.0974   1.6050   1.9880
 K1Q  H18  H  HCH2  0   0.251    5.9154   0.1832   1.8303
 K1Q  H19  H  HCH2  0   0.262    5.6582   1.8967   1.6843
 K1Q  H20  H  HCH1  0   0.286    5.4019   1.8324  -0.6860
 K1Q  H21  H  HCH2  0   0.250   -5.6348  -1.1819  -1.0908
 K1Q  H22  H  HCH2  0   0.249   -5.7020  -1.2825   0.6626
 K1Q  H23  H  HCH2  0   0.268   -6.4672   1.1013   0.7668
 K1Q  H24  H  HCH2  0   0.268   -6.3619   1.2112  -0.9806
 K1Q  H25  H  HCR6  0   0.278  -10.4648  -1.3982   1.5351
 K1Q  H26  H  HCR6  0   0.267  -11.5372  -1.4799  -0.7042
 K1Q  H27  H  HCR6  0   0.261  -10.3133  -0.6225  -2.6835
 K1Q  H28  H  HCR6  0   0.262   -8.0472   0.3085  -2.4175
 K1Q  H29  H  HCR6  0   0.294    1.8490   4.2306   0.3030
 K1Q  H30  H  HCH1  0   0.257    5.8602  -3.6715   0.5323
 K1Q  C19  C  CSP   0   0.329   -0.7881   0.4733   0.0253
 K1Q  C9   C  CH1   0  -0.104    4.8796  -3.2120   0.4231

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 K1Q  C10  C9   single    1.521  0.020  1.521
 K1Q  O2   C12  double    1.218  0.020  1.218
 K1Q  C9   N2   single    1.466  0.020  1.466
 K1Q  C9   C11  single    1.522  0.020  1.522
 K1Q  C12  N2   single    1.365  0.020  1.365
 K1Q  C12  C13  single    1.513  0.020  1.513
 K1Q  N2   N1   single    1.361  0.020  1.361
 K1Q  C23  C24  single    1.502  0.020  1.502
 K1Q  C23  C22  single    1.525  0.020  1.525
 K1Q  F1   C25  single    1.346  0.020  1.346
 K1Q  C14  C13  single    1.521  0.020  1.521
 K1Q  C14  C15  single    1.497  0.020  1.497
 K1Q  C24  C25  aromatic  1.387  0.020  1.387
 K1Q  C24  C29  aromatic  1.393  0.020  1.393
 K1Q  C13  C18  single    1.525  0.020  1.525
 K1Q  C25  C26  aromatic  1.381  0.020  1.381
 K1Q  C29  C28  aromatic  1.388  0.020  1.388
 K1Q  C26  C27  aromatic  1.388  0.020  1.388
 K1Q  C28  C27  aromatic  1.388  0.020  1.388
 K1Q  C22  N3   single    1.448  0.020  1.448
 K1Q  N1   C8   double    1.276  0.020  1.276
 K1Q  C15  C16  double    1.329  0.020  1.329
 K1Q  C18  C8   single    1.499  0.020  1.499
 K1Q  C18  C17  single    1.537  0.020  1.537
 K1Q  C8   C5   single    1.471  0.020  1.471
 K1Q  N3   C21  single    1.339  0.020  1.339
 K1Q  C16  C17  single    1.498  0.020  1.498
 K1Q  C4   C5   aromatic  1.395  0.020  1.395
 K1Q  C4   C3   aromatic  1.388  0.020  1.388
 K1Q  C5   C6   aromatic  1.394  0.020  1.394
 K1Q  C21  C20  single    1.449  0.020  1.449
 K1Q  C21  O3   double    1.223  0.020  1.223
 K1Q  C20  C19  triple    1.205  0.020  1.205
 K1Q  C19  C3   single    1.419  0.020  1.419
 K1Q  C3   C2   aromatic  1.411  0.020  1.411
 K1Q  C6   C7   aromatic  1.387  0.020  1.387
 K1Q  C2   C7   aromatic  1.390  0.020  1.390
 K1Q  C2   O1   single    1.332  0.020  1.332
 K1Q  O1   C1   single    1.418  0.020  1.418
 K1Q  C6   H1   single    0.930  0.020  1.080
 K1Q  C4   H2   single    0.930  0.020  1.080
 K1Q  N3   H3   single    0.860  0.020  1.020
 K1Q  C1   H4   single    0.970  0.020  1.090
 K1Q  C1   H5   single    0.970  0.020  1.090
 K1Q  C1   H6   single    0.970  0.020  1.090
 K1Q  C10  H7   single    0.970  0.020  1.090
 K1Q  C10  H8   single    0.970  0.020  1.090
 K1Q  C10  H9   single    0.970  0.020  1.090
 K1Q  C11  H10  single    0.970  0.020  1.090
 K1Q  C11  H11  single    0.970  0.020  1.090
 K1Q  C11  H12  single    0.970  0.020  1.090
 K1Q  C13  H13  single    0.970  0.020  1.090
 K1Q  C14  H14  single    0.970  0.020  1.090
 K1Q  C14  H15  single    0.970  0.020  1.090
 K1Q  C15  H16  single    0.930  0.020  1.080
 K1Q  C16  H17  single    0.930  0.020  1.080
 K1Q  C17  H18  single    0.970  0.020  1.090
 K1Q  C17  H19  single    0.970  0.020  1.090
 K1Q  C18  H20  single    0.970  0.020  1.090
 K1Q  C22  H21  single    0.970  0.020  1.090
 K1Q  C22  H22  single    0.970  0.020  1.090
 K1Q  C23  H23  single    0.970  0.020  1.090
 K1Q  C23  H24  single    0.970  0.020  1.090
 K1Q  C26  H25  single    0.930  0.020  1.080
 K1Q  C27  H26  single    0.930  0.020  1.080
 K1Q  C28  H27  single    0.930  0.020  1.080
 K1Q  C29  H28  single    0.930  0.020  1.080
 K1Q  C7   H29  single    0.930  0.020  1.080
 K1Q  C9   H30  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 K1Q  H1   C6   C7   117.34  3.000
 K1Q  H1   C6   C5   120.73  3.000
 K1Q  C7   C6   C5   121.93  3.000
 K1Q  C4   C5   C8   120.66  3.000
 K1Q  C4   C5   C6   117.67  3.000
 K1Q  C8   C5   C6   121.66  3.000
 K1Q  C18  C8   N1   120.61  3.000
 K1Q  C18  C8   C5   121.96  3.000
 K1Q  N1   C8   C5   117.40  3.000
 K1Q  H2   C4   C3   118.82  3.000
 K1Q  H2   C4   C5   119.76  3.000
 K1Q  C3   C4   C5   121.42  3.000
 K1Q  H3   N3   C22  118.95  3.000
 K1Q  H3   N3   C21  118.83  3.000
 K1Q  C22  N3   C21  122.19  3.000
 K1Q  O1   C2   C7   125.00  3.000
 K1Q  O1   C2   C3   116.18  3.000
 K1Q  C7   C2   C3   118.82  3.000
 K1Q  N2   N1   C8   119.72  3.000
 K1Q  H6   C1   H5   108.96  3.000
 K1Q  H6   C1   H4   109.01  3.000
 K1Q  H5   C1   H4   109.17  3.000
 K1Q  H6   C1   O1   106.25  3.000
 K1Q  H5   C1   O1   111.71  3.000
 K1Q  H4   C1   O1   111.64  3.000
 K1Q  H9   C10  H8   107.90  3.000
 K1Q  H9   C10  H7   108.48  3.000
 K1Q  H8   C10  H7   107.98  3.000
 K1Q  H9   C10  C9   111.42  3.000
 K1Q  H8   C10  C9   109.37  3.000
 K1Q  H7   C10  C9   111.56  3.000
 K1Q  H12  C11  H11  107.99  3.000
 K1Q  H12  C11  H10  108.42  3.000
 K1Q  H11  C11  H10  107.87  3.000
 K1Q  H12  C11  C9   111.02  3.000
 K1Q  H11  C11  C9   110.09  3.000
 K1Q  H10  C11  C9   111.34  3.000
 K1Q  O2   C12  N2   122.14  3.000
 K1Q  N2   C12  C13  114.14  3.000
 K1Q  O2   C12  C13  123.66  3.000
 K1Q  H13  C13  C18  108.23  3.000
 K1Q  H13  C13  C14  108.89  3.000
 K1Q  C18  C13  C14  111.55  3.000
 K1Q  H13  C13  C12  105.46  3.000
 K1Q  C18  C13  C12  109.36  3.000
 K1Q  C14  C13  C12  113.07  3.000
 K1Q  H15  C14  H14  105.52  3.000
 K1Q  H15  C14  C15  109.56  3.000
 K1Q  H14  C14  C15  110.12  3.000
 K1Q  H15  C14  C13  108.89  3.000
 K1Q  H14  C14  C13  110.25  3.000
 K1Q  C15  C14  C13  112.28  3.000
 K1Q  H16  C15  C16  119.36  3.000
 K1Q  H16  C15  C14  116.94  3.000
 K1Q  C16  C15  C14  123.70  3.000
 K1Q  H17  C16  C17  116.62  3.000
 K1Q  H17  C16  C15  119.65  3.000
 K1Q  C17  C16  C15  123.73  3.000
 K1Q  H19  C17  H18  105.13  3.000
 K1Q  H19  C17  C18  109.35  3.000
 K1Q  H18  C17  C18  111.08  3.000
 K1Q  H19  C17  C16  109.69  3.000
 K1Q  H18  C17  C16  109.27  3.000
 K1Q  C18  C17  C16  112.08  3.000
 K1Q  H20  C18  C17  108.69  3.000
 K1Q  H20  C18  C13  107.70  3.000
 K1Q  C17  C18  C13  111.60  3.000
 K1Q  H20  C18  C8   110.87  3.000
 K1Q  C17  C18  C8   110.53  3.000
 K1Q  C13  C18  C8   107.42  3.000
 K1Q  C21  C20  C19  180.00  3.000
 K1Q  O3   C21  C20  121.47  3.000
 K1Q  O3   C21  N3   124.09  3.000
 K1Q  C20  C21  N3   114.44  3.000
 K1Q  H22  C22  H21  107.05  3.000
 K1Q  H22  C22  C23  110.29  3.000
 K1Q  H21  C22  C23  109.73  3.000
 K1Q  H22  C22  N3   109.73  3.000
 K1Q  H21  C22  N3   109.91  3.000
 K1Q  C23  C22  N3   110.08  3.000
 K1Q  H24  C23  H23  106.81  3.000
 K1Q  H24  C23  C24  108.69  3.000
 K1Q  H23  C23  C24  110.90  3.000
 K1Q  H24  C23  C22  109.30  3.000
 K1Q  H23  C23  C22  109.81  3.000
 K1Q  C24  C23  C22  111.21  3.000
 K1Q  C29  C24  C25  116.76  3.000
 K1Q  C29  C24  C23  121.25  3.000
 K1Q  C25  C24  C23  121.97  3.000
 K1Q  F1   C25  C26  118.29  3.000
 K1Q  C26  C25  C24  123.19  3.000
 K1Q  F1   C25  C24  118.52  3.000
 K1Q  H25  C26  C27  121.25  3.000
 K1Q  H25  C26  C25  120.08  3.000
 K1Q  C27  C26  C25  118.67  3.000
 K1Q  H26  C27  C28  120.39  3.000
 K1Q  H26  C27  C26  119.63  3.000
 K1Q  C28  C27  C26  119.99  3.000
 K1Q  H27  C28  C29  119.93  3.000
 K1Q  H27  C28  C27  120.24  3.000
 K1Q  C29  C28  C27  119.83  3.000
 K1Q  H28  C29  C28  119.69  3.000
 K1Q  H28  C29  C24  118.75  3.000
 K1Q  C28  C29  C24  121.56  3.000
 K1Q  C19  C3   C2   119.69  3.000
 K1Q  C2   C3   C4   120.03  3.000
 K1Q  C19  C3   C4   120.28  3.000
 K1Q  H29  C7   C2   121.19  3.000
 K1Q  H29  C7   C6   118.68  3.000
 K1Q  C2   C7   C6   120.13  3.000
 K1Q  C9   N2   C12  121.73  3.000
 K1Q  C12  N2   N1   123.88  3.000
 K1Q  C9   N2   N1   113.48  3.000
 K1Q  C1   O1   C2   118.80  3.000
 K1Q  C3   C19  C20  180.00  3.000
 K1Q  H30  C9   N2   105.82  3.000
 K1Q  H30  C9   C11  108.95  3.000
 K1Q  N2   C9   C11  110.74  3.000
 K1Q  H30  C9   C10  108.34  3.000
 K1Q  C11  C9   C10  112.09  3.000
 K1Q  N2   C9   C10  110.66  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 K1Q  CONST_01  C3   C4   C5   C6     0.00   0.0  0
 K1Q  CONST_02  C3   C2   C7   C6     0.00   0.0  0
 K1Q  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 K1Q  CONST_04  C2   C7   C6   C5     0.00   0.0  0
 K1Q  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 K1Q  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 K1Q  CONST_07  C27  C26  C25  C24    0.00   0.0  0
 K1Q  CONST_08  C27  C28  C29  C24    0.00   0.0  0
 K1Q  CONST_09  C28  C29  C24  C25    0.00   0.0  0
 K1Q  CONST_10  C28  C27  C26  C25    0.00   0.0  0
 K1Q  CONST_11  C29  C24  C25  C26    0.00   0.0  0
 K1Q  CONST_12  C29  C28  C27  C26    0.00   0.0  0
 K1Q  CONST_13  C3   C4   C5   C8   180.00   0.0  0
 K1Q  CONST_14  C7   C6   C5   C8   180.00   0.0  0
 K1Q  CONST_15  C13  C12  N2   N1     0.00   0.0  0
 K1Q  CONST_16  O1   C2   C7   C6   180.00   0.0  0
 K1Q  CONST_17  C19  C3   C4   C5   180.00   0.0  0
 K1Q  CONST_18  O1   C2   C3   C4   180.00   0.0  0
 K1Q  CONST_19  C7   C2   C3   C19  180.00   0.0  0
 K1Q  CONST_20  C26  C25  C24  C23  180.00   0.0  0
 K1Q  CONST_21  C28  C29  C24  C23  180.00   0.0  0
 K1Q  CONST_22  F1   C25  C26  C27  180.00   0.0  0
 K1Q  CONST_23  F1   C25  C24  C29  180.00   0.0  0
 K1Q  CONST_24  O2   C12  N2   N1   180.00   0.0  0
 K1Q  CONST_25  C9   N2   C12  C13  180.00   0.0  0
 K1Q  CONST_26  H2   C4   C5   C6   180.00   0.0  0
 K1Q  CONST_27  H29  C7   C6   C5   180.00   0.0  0
 K1Q  CONST_28  H1   C6   C5   C8     0.00   0.0  0
 K1Q  CONST_29  H25  C26  C25  C24  180.00   0.0  0
 K1Q  CONST_30  H27  C28  C29  C24  180.00   0.0  0
 K1Q  CONST_31  H28  C29  C24  C25  180.00   0.0  0
 K1Q  CONST_32  H26  C27  C26  C25  180.00   0.0  0
 K1Q  CONST_33  O2   C12  N2   C9     0.00   0.0  0
 K1Q  CONST_34  C22  N3   C21  C20  180.00   0.0  0
 K1Q  CONST_35  O3   C21  N3   C22    0.00   0.0  0
 K1Q  CONST_36  H3   N3   C21  C20    0.00   0.0  0
 K1Q  Var_01    N1   C8   C5   C6   170.22  30.0  2
 K1Q  Var_02    C12  N2   N1   C8   -24.15  30.0  1
 K1Q  Var_03    C16  C15  C14  C13  -14.80  30.0  1
 K1Q  Var_04    C17  C16  C15  C14   -0.69  30.0  1
 K1Q  Var_05    C18  C17  C16  C15  -13.20  30.0  1
 K1Q  Var_06    C10  C9   N2   N1   -53.66  30.0  3
 K1Q  Var_07    C3   C2   O1   C1   179.20  30.0  2
 K1Q  Var_08    C25  C24  C23  C22   83.08  30.0  2
 K1Q  Var_09    C24  C23  C22  N3   177.37  30.0  1
 K1Q  Var_10    H4   C1   O1   C2   -60.20  30.0  3
 K1Q  Var_11    H7   C10  C9   N2    68.08  30.0  3
 K1Q  Var_12    H10  C11  C9   N2    60.07  30.0  3
 K1Q  Var_13    O3   C21  C20  C19   14.44  30.0  2
 K1Q  Var_14    C23  C22  N3   C21  179.85  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K1Q  chir_01  C13  C12  C14  C18  positiv
 K1Q  chir_02  C18  C17  C8   C13  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 K1Q  plan-1  C6   0.020
 K1Q  plan-1  C5   0.020
 K1Q  plan-1  C8   0.020
 K1Q  plan-1  C4   0.020
 K1Q  plan-1  C2   0.020
 K1Q  plan-1  C20  0.020
 K1Q  plan-1  C3   0.020
 K1Q  plan-1  C7   0.020
 K1Q  plan-1  O1   0.020
 K1Q  plan-1  H1   0.020
 K1Q  plan-1  H2   0.020
 K1Q  plan-1  H29  0.020
 K1Q  plan-1  C19  0.020
 K1Q  plan-2  C23  0.020
 K1Q  plan-2  C24  0.020
 K1Q  plan-2  C25  0.020
 K1Q  plan-2  C26  0.020
 K1Q  plan-2  C27  0.020
 K1Q  plan-2  C28  0.020
 K1Q  plan-2  C29  0.020
 K1Q  plan-2  F1   0.020
 K1Q  plan-2  H25  0.020
 K1Q  plan-2  H26  0.020
 K1Q  plan-2  H27  0.020
 K1Q  plan-2  H28  0.020
 K1Q  plan-3  N3   0.020
 K1Q  plan-3  C20  0.020
 K1Q  plan-3  C21  0.020
 K1Q  plan-3  C22  0.020
 K1Q  plan-3  O3   0.020
 K1Q  plan-3  H3   0.020
 K1Q  plan-4  N1   0.020
 K1Q  plan-4  C12  0.020
 K1Q  plan-4  C13  0.020
 K1Q  plan-4  N2   0.020
 K1Q  plan-4  O2   0.020
 K1Q  plan-4  C9   0.020

